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SmCo2P

Alexandria ALEX

Alex-ID: agm068601023 · Space group: Cmcm (#63)

Basic Information

Formula
SmCo2P
Alex-ID
agm068601023
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.78
ų
Cell a
8.5289
Å
Cell b
8.5289
Å
Cell c
3.8032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCo2P
Sm
2.00 · 25.0%
Co
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.7457
eV/atom
Corrected total energy
-54.7277
eV
Raw total energy
-54.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.2825
Total magnetisation
0.5114
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Co SmP

Computed at

2024-10-26 00:05:16.536923

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068601023).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm068601023
data_agm068601023
_cell_length_a     8.52886
_cell_length_b     8.52886
_cell_length_c     3.80322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.65243
_cell_volume       122.78231
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.10125 0.89875 0.25000 1.00000
  Sm2 Sm 0.89875 0.10125 0.75000 1.00000
  Co1 Co 0.45984 0.54016 0.25000 1.00000
  Co2 Co 0.54016 0.45984 0.75000 1.00000
  Co3 Co 0.75062 0.24938 0.25000 1.00000
  Co4 Co 0.24938 0.75062 0.75000 1.00000
  P1 P 0.32315 0.67685 0.25000 1.00000
  P2 P 0.67685 0.32315 0.75000 1.00000
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